3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile

C11H9F2NO2 — CID 118831557

IUPAC3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
SMILESN#CCCc1ccc(C=O)cc1OC(F)F
InChIInChI=1S/C11H9F2NO2/c12-11(13)16-10-6-8(7-15)3-4-9(10)2-1-5-14/h3-4,6-7,11H,1-2H2
InChIKeyVYPUBTDOGFICRB-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile

3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile (PubChem CID 118831557) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
PubChem CID118831557
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile
SMILESN#CCCc1ccc(C=O)cc1OC(F)F
InChIInChI=1S/C11H9F2NO2/c12-11(13)16-10-6-8(7-15)3-4-9(10)2-1-5-14/h3-4,6-7,11H,1-2H2
InChIKeyVYPUBTDOGFICRB-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
3-(5-formyl-2-methylphenyl)propanenitrile
CID 130839912
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
CID 118801726
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
CID 156782366

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile (CID 118831557) is 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile is N#CCCc1ccc(C=O)cc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile?
The InChIKey is VYPUBTDOGFICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-11(13)16-10-6-8(7-15)3-4-9(10)2-1-5-14/h3-4,6-7,11H,1-2H2.
What are the key properties of 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile?
3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile has a molecular weight of 225.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-formylphenyl]propanenitrile is sourced from PubChem (CID 118831557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).